USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 193 hydrogens (16 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ASN C :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 39:sc= 0.308 USER MOD Set 1.3: A 21 HYP OD1 : rot 85:sc= 0.733 USER MOD Set 1.4: A 27 TYR OH : rot 180:sc= -0.176 USER MOD Set 2.1: A 20 ASN :FLIP amide:sc= -0.314 F(o=-3.6,f=0.4) USER MOD Set 2.2: A 22 TYR OH : rot 180:sc= 0.11 USER MOD Set 2.3: A 23 THR OG1 : rot 89:sc= 0.605 USER MOD Set 3.1: A 2 LYS NZ :NH3+ 144:sc= -3.45! (180deg=-5.64!) USER MOD Set 3.2: A 3 SER OG : rot -29:sc= 0.956 USER MOD Set 3.3: A 6 SER OG : rot -92:sc= 0.171 USER MOD Single : A 1 CYS N :NH3+ -148:sc= 0.0904 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.311 USER MOD Single : A 11 THR OG1 : rot 57:sc= 0.261 USER MOD Single : A 12 SER OG : rot -160:sc= -0.052 USER MOD Single : A 14 ASN : amide:sc= -0.435 X(o=-0.44,f=0.0025) USER MOD Single : A 18 SER OG : rot 103:sc= 0.883 USER MOD Single : A 24 LYS NZ :NH3+ -163:sc= -0.371 (180deg=-0.568) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.614 6.538 5.016 1.00 0.00 N ATOM 2 CA CYS A 1 15.583 5.419 4.034 1.00 0.00 C ATOM 3 C CYS A 1 15.934 5.902 2.622 1.00 0.00 C ATOM 4 O CYS A 1 16.022 7.087 2.365 1.00 0.00 O ATOM 5 CB CYS A 1 14.183 4.782 4.012 1.00 0.00 C ATOM 6 SG CYS A 1 12.752 5.832 3.655 1.00 0.00 S ATOM 0 H1 CYS A 1 15.912 6.177 5.945 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.286 7.264 4.694 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.665 6.956 5.096 1.00 0.00 H new ATOM 0 HA CYS A 1 16.326 4.685 4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 1 14.197 3.981 3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 1 14.017 4.317 4.984 1.00 0.00 H new ATOM 13 N LYS A 2 16.121 4.939 1.755 1.00 0.00 N ATOM 14 CA LYS A 2 16.471 5.211 0.326 1.00 0.00 C ATOM 15 C LYS A 2 15.275 4.913 -0.590 1.00 0.00 C ATOM 16 O LYS A 2 14.213 4.557 -0.116 1.00 0.00 O ATOM 17 CB LYS A 2 17.679 4.327 -0.038 1.00 0.00 C ATOM 18 CG LYS A 2 18.918 4.683 0.823 1.00 0.00 C ATOM 19 CD LYS A 2 19.404 6.159 0.650 1.00 0.00 C ATOM 20 CE LYS A 2 19.869 6.494 -0.795 1.00 0.00 C ATOM 21 NZ LYS A 2 18.758 6.407 -1.785 1.00 0.00 N ATOM 0 H LYS A 2 16.043 3.948 1.985 1.00 0.00 H new ATOM 0 HA LYS A 2 16.724 6.263 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.422 3.278 0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 2 17.919 4.453 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 2 18.681 4.509 1.873 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.734 4.009 0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.595 6.834 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 2 20.227 6.345 1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 2 20.291 7.499 -0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 2 20.665 5.809 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.877 7.147 -2.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 18.772 5.473 -2.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.848 6.541 -1.299 1.00 0.00 H new ATOM 35 N SER A 3 15.478 5.065 -1.879 1.00 0.00 N ATOM 36 CA SER A 3 14.376 4.803 -2.864 1.00 0.00 C ATOM 37 C SER A 3 13.885 3.340 -2.779 1.00 0.00 C ATOM 38 O SER A 3 14.589 2.501 -2.251 1.00 0.00 O ATOM 39 CB SER A 3 14.897 5.105 -4.294 1.00 0.00 C ATOM 40 OG SER A 3 15.964 4.196 -4.519 1.00 0.00 O ATOM 0 H SER A 3 16.362 5.360 -2.293 1.00 0.00 H new ATOM 0 HA SER A 3 13.532 5.451 -2.628 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.108 4.972 -5.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.239 6.137 -4.375 1.00 0.00 H new ATOM 0 HG SER A 3 16.387 3.971 -3.664 1.00 0.00 H new HETATM 46 N HYP A 4 12.699 3.080 -3.291 1.00 0.00 N HETATM 47 CA HYP A 4 12.147 1.712 -3.397 1.00 0.00 C HETATM 48 C HYP A 4 12.780 0.899 -4.540 1.00 0.00 C HETATM 49 O HYP A 4 12.089 0.326 -5.362 1.00 0.00 O HETATM 50 CB HYP A 4 10.649 1.955 -3.550 1.00 0.00 C HETATM 51 CG HYP A 4 10.579 3.226 -4.315 1.00 0.00 C HETATM 52 CD HYP A 4 11.732 4.067 -3.826 1.00 0.00 C HETATM 53 OD1 HYP A 4 9.340 3.875 -4.068 1.00 0.00 O HETATM 0 HD23 HYP A 4 11.414 4.771 -3.057 1.00 0.00 H new HETATM 0 HD22 HYP A 4 12.168 4.654 -4.634 1.00 0.00 H new HETATM 0 HG HYP A 4 10.644 3.058 -5.390 1.00 0.00 H new HETATM 0 HD1 HYP A 4 9.303 4.713 -4.575 1.00 0.00 H new HETATM 0 HB3 HYP A 4 10.163 1.138 -4.084 1.00 0.00 H new HETATM 0 HB2 HYP A 4 10.156 2.042 -2.582 1.00 0.00 H new HETATM 0 HA HYP A 4 12.369 1.088 -2.531 1.00 0.00 H new ATOM 61 N GLY A 5 14.085 0.887 -4.529 1.00 0.00 N ATOM 62 CA GLY A 5 14.873 0.158 -5.546 1.00 0.00 C ATOM 63 C GLY A 5 16.379 0.326 -5.287 1.00 0.00 C ATOM 64 O GLY A 5 17.182 -0.070 -6.110 1.00 0.00 O ATOM 0 H GLY A 5 14.650 1.371 -3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 5 14.611 -0.900 -5.527 1.00 0.00 H new ATOM 0 HA3 GLY A 5 14.626 0.530 -6.540 1.00 0.00 H new ATOM 68 N SER A 6 16.723 0.905 -4.159 1.00 0.00 N ATOM 69 CA SER A 6 18.166 1.115 -3.815 1.00 0.00 C ATOM 70 C SER A 6 18.879 -0.205 -3.552 1.00 0.00 C ATOM 71 O SER A 6 18.359 -1.072 -2.879 1.00 0.00 O ATOM 72 CB SER A 6 18.297 1.973 -2.566 1.00 0.00 C ATOM 73 OG SER A 6 17.706 3.204 -2.942 1.00 0.00 O ATOM 0 H SER A 6 16.062 1.242 -3.459 1.00 0.00 H new ATOM 0 HA SER A 6 18.624 1.611 -4.671 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.782 1.525 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.340 2.101 -2.276 1.00 0.00 H new ATOM 0 HG SER A 6 18.396 3.805 -3.293 1.00 0.00 H new ATOM 79 N SER A 7 20.061 -0.284 -4.102 1.00 0.00 N ATOM 80 CA SER A 7 20.922 -1.494 -3.971 1.00 0.00 C ATOM 81 C SER A 7 21.263 -1.930 -2.532 1.00 0.00 C ATOM 82 O SER A 7 22.210 -1.442 -1.944 1.00 0.00 O ATOM 83 CB SER A 7 22.222 -1.230 -4.757 1.00 0.00 C ATOM 84 OG SER A 7 21.781 -0.991 -6.086 1.00 0.00 O ATOM 0 H SER A 7 20.478 0.465 -4.654 1.00 0.00 H new ATOM 0 HA SER A 7 20.343 -2.327 -4.370 1.00 0.00 H new ATOM 0 HB2 SER A 7 22.763 -0.373 -4.356 1.00 0.00 H new ATOM 0 HB3 SER A 7 22.897 -2.084 -4.709 1.00 0.00 H new ATOM 0 HG SER A 7 22.555 -0.810 -6.660 1.00 0.00 H new ATOM 90 N CYS A 8 20.470 -2.835 -2.007 1.00 0.00 N ATOM 91 CA CYS A 8 20.694 -3.355 -0.623 1.00 0.00 C ATOM 92 C CYS A 8 20.354 -4.850 -0.619 1.00 0.00 C ATOM 93 O CYS A 8 19.291 -5.260 -1.044 1.00 0.00 O ATOM 94 CB CYS A 8 19.807 -2.565 0.361 1.00 0.00 C ATOM 95 SG CYS A 8 18.003 -2.530 0.231 1.00 0.00 S ATOM 0 H CYS A 8 19.666 -3.240 -2.487 1.00 0.00 H new ATOM 0 HA CYS A 8 21.731 -3.229 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.041 -2.937 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.143 -1.529 0.320 1.00 0.00 H new ATOM 100 N SER A 9 21.302 -5.607 -0.126 1.00 0.00 N ATOM 101 CA SER A 9 21.193 -7.096 -0.031 1.00 0.00 C ATOM 102 C SER A 9 20.014 -7.594 0.827 1.00 0.00 C ATOM 103 O SER A 9 19.344 -6.823 1.485 1.00 0.00 O ATOM 104 CB SER A 9 22.545 -7.604 0.531 1.00 0.00 C ATOM 105 OG SER A 9 22.476 -9.024 0.526 1.00 0.00 O ATOM 0 H SER A 9 22.184 -5.237 0.229 1.00 0.00 H new ATOM 0 HA SER A 9 20.984 -7.495 -1.024 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.376 -7.254 -0.081 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.712 -7.227 1.540 1.00 0.00 H new ATOM 0 HG SER A 9 23.315 -9.393 0.874 1.00 0.00 H new ATOM 111 N LYS A 10 19.820 -8.892 0.769 1.00 0.00 N ATOM 112 CA LYS A 10 18.737 -9.618 1.512 1.00 0.00 C ATOM 113 C LYS A 10 18.633 -9.025 2.935 1.00 0.00 C ATOM 114 O LYS A 10 17.641 -8.413 3.276 1.00 0.00 O ATOM 115 CB LYS A 10 19.127 -11.129 1.551 1.00 0.00 C ATOM 116 CG LYS A 10 17.988 -12.094 2.000 1.00 0.00 C ATOM 117 CD LYS A 10 17.358 -11.756 3.355 1.00 0.00 C ATOM 118 CE LYS A 10 16.250 -12.788 3.650 1.00 0.00 C ATOM 119 NZ LYS A 10 15.565 -12.463 4.934 1.00 0.00 N ATOM 0 H LYS A 10 20.403 -9.510 0.204 1.00 0.00 H new ATOM 0 HA LYS A 10 17.766 -9.510 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.464 -11.427 0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.974 -11.252 2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.206 -12.090 1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.385 -13.108 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.114 -11.777 4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.943 -10.748 3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.525 -12.796 2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.680 -13.788 3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.822 -13.167 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.257 -12.478 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.138 -11.517 4.870 1.00 0.00 H new ATOM 133 N THR A 11 19.675 -9.224 3.706 1.00 0.00 N ATOM 134 CA THR A 11 19.717 -8.709 5.110 1.00 0.00 C ATOM 135 C THR A 11 20.312 -7.290 5.181 1.00 0.00 C ATOM 136 O THR A 11 21.370 -7.066 5.739 1.00 0.00 O ATOM 137 CB THR A 11 20.556 -9.697 5.974 1.00 0.00 C ATOM 138 OG1 THR A 11 21.830 -9.766 5.345 1.00 0.00 O ATOM 139 CG2 THR A 11 20.011 -11.135 5.900 1.00 0.00 C ATOM 0 H THR A 11 20.512 -9.730 3.416 1.00 0.00 H new ATOM 0 HA THR A 11 18.699 -8.644 5.493 1.00 0.00 H new ATOM 0 HB THR A 11 20.553 -9.352 7.008 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.213 -8.866 5.283 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.626 -11.790 6.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 18.984 -11.154 6.263 1.00 0.00 H new ATOM 0 HG23 THR A 11 20.037 -11.481 4.867 1.00 0.00 H new ATOM 147 N SER A 12 19.591 -6.369 4.597 1.00 0.00 N ATOM 148 CA SER A 12 20.021 -4.933 4.575 1.00 0.00 C ATOM 149 C SER A 12 18.760 -4.062 4.716 1.00 0.00 C ATOM 150 O SER A 12 18.732 -2.926 4.281 1.00 0.00 O ATOM 151 CB SER A 12 20.725 -4.626 3.237 1.00 0.00 C ATOM 152 OG SER A 12 21.806 -5.543 3.150 1.00 0.00 O ATOM 0 H SER A 12 18.706 -6.552 4.125 1.00 0.00 H new ATOM 0 HA SER A 12 20.716 -4.727 5.389 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.040 -4.748 2.398 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.082 -3.597 3.210 1.00 0.00 H new ATOM 0 HG SER A 12 22.467 -5.210 2.508 1.00 0.00 H new ATOM 158 N TYR A 13 17.755 -4.641 5.333 1.00 0.00 N ATOM 159 CA TYR A 13 16.448 -3.945 5.557 1.00 0.00 C ATOM 160 C TYR A 13 16.583 -2.603 6.301 1.00 0.00 C ATOM 161 O TYR A 13 16.619 -2.544 7.515 1.00 0.00 O ATOM 162 CB TYR A 13 15.520 -4.902 6.351 1.00 0.00 C ATOM 163 CG TYR A 13 15.290 -6.201 5.556 1.00 0.00 C ATOM 164 CD1 TYR A 13 14.616 -6.146 4.356 1.00 0.00 C ATOM 165 CD2 TYR A 13 15.741 -7.425 6.011 1.00 0.00 C ATOM 166 CE1 TYR A 13 14.390 -7.287 3.615 1.00 0.00 C ATOM 167 CE2 TYR A 13 15.517 -8.570 5.273 1.00 0.00 C ATOM 168 CZ TYR A 13 14.841 -8.508 4.071 1.00 0.00 C ATOM 169 OH TYR A 13 14.613 -9.648 3.329 1.00 0.00 O ATOM 0 H TYR A 13 17.789 -5.592 5.700 1.00 0.00 H new ATOM 0 HA TYR A 13 16.029 -3.702 4.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.966 -5.133 7.318 1.00 0.00 H new ATOM 0 HB3 TYR A 13 14.566 -4.414 6.548 1.00 0.00 H new ATOM 0 HD1 TYR A 13 14.259 -5.195 3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.272 -7.486 6.949 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.859 -7.224 2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.873 -9.522 5.639 1.00 0.00 H new ATOM 0 HH TYR A 13 14.719 -9.445 2.376 1.00 0.00 H new ATOM 179 N ASN A 14 16.657 -1.564 5.507 1.00 0.00 N ATOM 180 CA ASN A 14 16.789 -0.157 6.010 1.00 0.00 C ATOM 181 C ASN A 14 16.058 0.791 5.035 1.00 0.00 C ATOM 182 O ASN A 14 16.024 1.991 5.228 1.00 0.00 O ATOM 183 CB ASN A 14 18.285 0.216 6.088 1.00 0.00 C ATOM 184 CG ASN A 14 18.998 -0.726 7.068 1.00 0.00 C ATOM 185 OD1 ASN A 14 19.624 -1.692 6.680 1.00 0.00 O ATOM 186 ND2 ASN A 14 18.924 -0.476 8.347 1.00 0.00 N ATOM 0 H ASN A 14 16.630 -1.635 4.490 1.00 0.00 H new ATOM 0 HA ASN A 14 16.347 -0.068 7.003 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.741 0.143 5.101 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.396 1.250 6.415 1.00 0.00 H new ATOM 0 HD21 ASN A 14 19.390 -1.090 9.015 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.400 0.334 8.679 1.00 0.00 H new ATOM 193 N CYS A 15 15.493 0.195 4.013 1.00 0.00 N ATOM 194 CA CYS A 15 14.738 0.936 2.955 1.00 0.00 C ATOM 195 C CYS A 15 13.392 1.423 3.514 1.00 0.00 C ATOM 196 O CYS A 15 12.976 1.014 4.582 1.00 0.00 O ATOM 197 CB CYS A 15 14.453 0.000 1.791 1.00 0.00 C ATOM 198 SG CYS A 15 15.806 -0.920 1.022 1.00 0.00 S ATOM 0 H CYS A 15 15.526 -0.814 3.865 1.00 0.00 H new ATOM 0 HA CYS A 15 15.336 1.786 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.718 -0.729 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.976 0.591 1.009 1.00 0.00 H new ATOM 203 N CYS A 16 12.757 2.287 2.760 1.00 0.00 N ATOM 204 CA CYS A 16 11.433 2.841 3.163 1.00 0.00 C ATOM 205 C CYS A 16 10.452 1.650 3.188 1.00 0.00 C ATOM 206 O CYS A 16 9.497 1.626 3.939 1.00 0.00 O ATOM 207 CB CYS A 16 11.020 3.880 2.123 1.00 0.00 C ATOM 208 SG CYS A 16 12.175 5.239 1.812 1.00 0.00 S ATOM 0 H CYS A 16 13.109 2.635 1.868 1.00 0.00 H new ATOM 0 HA CYS A 16 11.452 3.325 4.140 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.844 3.363 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.068 4.310 2.434 1.00 0.00 H new ATOM 213 N ARG A 17 10.761 0.703 2.335 1.00 0.00 N ATOM 214 CA ARG A 17 9.973 -0.552 2.174 1.00 0.00 C ATOM 215 C ARG A 17 10.818 -1.688 2.761 1.00 0.00 C ATOM 216 O ARG A 17 10.629 -2.050 3.906 1.00 0.00 O ATOM 217 CB ARG A 17 9.699 -0.762 0.670 1.00 0.00 C ATOM 218 CG ARG A 17 8.796 0.376 0.158 1.00 0.00 C ATOM 219 CD ARG A 17 8.612 0.236 -1.359 1.00 0.00 C ATOM 220 NE ARG A 17 8.021 -1.096 -1.698 1.00 0.00 N ATOM 221 CZ ARG A 17 6.746 -1.349 -1.539 1.00 0.00 C ATOM 222 NH1 ARG A 17 5.941 -0.434 -1.068 1.00 0.00 N ATOM 223 NH2 ARG A 17 6.315 -2.536 -1.867 1.00 0.00 N ATOM 0 H ARG A 17 11.569 0.757 1.715 1.00 0.00 H new ATOM 0 HA ARG A 17 9.013 -0.514 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.637 -0.776 0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.218 -1.726 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.828 0.340 0.658 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.241 1.343 0.394 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.964 1.031 -1.727 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.573 0.351 -1.859 1.00 0.00 H new ATOM 0 HE ARG A 17 8.629 -1.829 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.304 0.487 -0.821 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.949 -0.640 -0.948 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.965 -3.231 -2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.328 -2.769 -1.757 1.00 0.00 H new ATOM 237 N SER A 18 11.723 -2.210 1.967 1.00 0.00 N ATOM 238 CA SER A 18 12.616 -3.328 2.421 1.00 0.00 C ATOM 239 C SER A 18 13.628 -3.638 1.311 1.00 0.00 C ATOM 240 O SER A 18 13.643 -2.934 0.323 1.00 0.00 O ATOM 241 CB SER A 18 11.732 -4.572 2.759 1.00 0.00 C ATOM 242 OG SER A 18 10.925 -4.796 1.615 1.00 0.00 O ATOM 0 H SER A 18 11.884 -1.904 1.007 1.00 0.00 H new ATOM 0 HA SER A 18 13.170 -3.048 3.317 1.00 0.00 H new ATOM 0 HB2 SER A 18 12.350 -5.443 2.978 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.118 -4.387 3.640 1.00 0.00 H new ATOM 0 HG SER A 18 11.282 -5.554 1.106 1.00 0.00 H new ATOM 248 N CYS A 19 14.438 -4.657 1.483 1.00 0.00 N ATOM 249 CA CYS A 19 15.454 -5.026 0.462 1.00 0.00 C ATOM 250 C CYS A 19 15.177 -6.288 -0.360 1.00 0.00 C ATOM 251 O CYS A 19 15.390 -7.403 0.076 1.00 0.00 O ATOM 252 CB CYS A 19 16.777 -5.122 1.206 1.00 0.00 C ATOM 253 SG CYS A 19 17.307 -3.520 1.852 1.00 0.00 S ATOM 0 H CYS A 19 14.432 -5.257 2.308 1.00 0.00 H new ATOM 0 HA CYS A 19 15.447 -4.255 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.680 -5.831 2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.542 -5.514 0.536 1.00 0.00 H new ATOM 258 N ASN A 20 14.699 -6.011 -1.549 1.00 0.00 N ATOM 259 CA ASN A 20 14.340 -7.036 -2.575 1.00 0.00 C ATOM 260 C ASN A 20 15.510 -8.041 -2.712 1.00 0.00 C ATOM 261 O ASN A 20 16.559 -7.663 -3.200 1.00 0.00 O ATOM 262 CB ASN A 20 14.092 -6.305 -3.901 1.00 0.00 C ATOM 263 CG ASN A 20 13.588 -7.273 -4.967 1.00 0.00 C ATOM 264 OD1 ASN A 20 14.382 -8.219 -5.376 1.00 0.00 O flip ATOM 265 ND2 ASN A 20 12.472 -7.171 -5.432 1.00 0.00 N flip ATOM 0 H ASN A 20 14.535 -5.055 -1.865 1.00 0.00 H new ATOM 0 HA ASN A 20 13.444 -7.587 -2.289 1.00 0.00 H new ATOM 0 HB2 ASN A 20 13.362 -5.509 -3.752 1.00 0.00 H new ATOM 0 HB3 ASN A 20 15.014 -5.833 -4.239 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.851 -6.429 -5.110 1.00 0.00 H new ATOM 0 HD22 ASN A 20 12.155 -7.828 -6.145 1.00 0.00 H new HETATM 272 N HYP A 21 15.315 -9.271 -2.288 1.00 0.00 N HETATM 273 CA HYP A 21 16.399 -10.265 -2.206 1.00 0.00 C HETATM 274 C HYP A 21 16.850 -10.826 -3.561 1.00 0.00 C HETATM 275 O HYP A 21 18.011 -11.156 -3.704 1.00 0.00 O HETATM 276 CB HYP A 21 15.869 -11.360 -1.285 1.00 0.00 C HETATM 277 CG HYP A 21 14.527 -10.896 -0.820 1.00 0.00 C HETATM 278 CD HYP A 21 14.058 -9.890 -1.829 1.00 0.00 C HETATM 279 OD1 HYP A 21 14.631 -10.300 0.467 1.00 0.00 O HETATM 0 HD23 HYP A 21 13.385 -9.156 -1.385 1.00 0.00 H new HETATM 0 HD22 HYP A 21 13.518 -10.363 -2.649 1.00 0.00 H new HETATM 0 HG HYP A 21 13.825 -11.726 -0.736 1.00 0.00 H new HETATM 0 HD1 HYP A 21 14.879 -9.357 0.372 1.00 0.00 H new HETATM 0 HB3 HYP A 21 15.791 -12.310 -1.814 1.00 0.00 H new HETATM 0 HB2 HYP A 21 16.541 -11.519 -0.441 1.00 0.00 H new HETATM 0 HA HYP A 21 17.305 -9.796 -1.821 1.00 0.00 H new ATOM 287 N TYR A 22 15.936 -10.913 -4.496 1.00 0.00 N ATOM 288 CA TYR A 22 16.299 -11.457 -5.845 1.00 0.00 C ATOM 289 C TYR A 22 16.788 -10.360 -6.806 1.00 0.00 C ATOM 290 O TYR A 22 16.908 -10.577 -7.996 1.00 0.00 O ATOM 291 CB TYR A 22 15.054 -12.182 -6.426 1.00 0.00 C ATOM 292 CG TYR A 22 13.862 -11.226 -6.607 1.00 0.00 C ATOM 293 CD1 TYR A 22 12.963 -11.010 -5.579 1.00 0.00 C ATOM 294 CD2 TYR A 22 13.672 -10.570 -7.809 1.00 0.00 C ATOM 295 CE1 TYR A 22 11.895 -10.155 -5.752 1.00 0.00 C ATOM 296 CE2 TYR A 22 12.605 -9.716 -7.981 1.00 0.00 C ATOM 297 CZ TYR A 22 11.710 -9.503 -6.955 1.00 0.00 C ATOM 298 OH TYR A 22 10.641 -8.648 -7.130 1.00 0.00 O ATOM 0 H TYR A 22 14.961 -10.634 -4.387 1.00 0.00 H new ATOM 0 HA TYR A 22 17.129 -12.154 -5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 22 15.310 -12.628 -7.387 1.00 0.00 H new ATOM 0 HB3 TYR A 22 14.767 -12.998 -5.762 1.00 0.00 H new ATOM 0 HD1 TYR A 22 13.098 -11.515 -4.634 1.00 0.00 H new ATOM 0 HD2 TYR A 22 14.367 -10.729 -8.621 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.199 -9.994 -4.942 1.00 0.00 H new ATOM 0 HE2 TYR A 22 12.469 -9.210 -8.926 1.00 0.00 H new ATOM 0 HH TYR A 22 10.665 -8.275 -8.036 1.00 0.00 H new ATOM 308 N THR A 23 17.057 -9.211 -6.242 1.00 0.00 N ATOM 309 CA THR A 23 17.549 -8.036 -7.029 1.00 0.00 C ATOM 310 C THR A 23 18.556 -7.274 -6.160 1.00 0.00 C ATOM 311 O THR A 23 19.205 -6.360 -6.633 1.00 0.00 O ATOM 312 CB THR A 23 16.348 -7.138 -7.397 1.00 0.00 C ATOM 313 OG1 THR A 23 15.411 -8.003 -8.024 1.00 0.00 O ATOM 314 CG2 THR A 23 16.728 -6.199 -8.557 1.00 0.00 C ATOM 0 H THR A 23 16.954 -9.032 -5.243 1.00 0.00 H new ATOM 0 HA THR A 23 18.035 -8.354 -7.952 1.00 0.00 H new ATOM 0 HB THR A 23 16.010 -6.600 -6.511 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.823 -8.395 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.875 -5.569 -8.810 1.00 0.00 H new ATOM 0 HG22 THR A 23 17.566 -5.571 -8.257 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.012 -6.792 -9.427 1.00 0.00 H new ATOM 322 N LYS A 24 18.655 -7.686 -4.914 1.00 0.00 N ATOM 323 CA LYS A 24 19.585 -7.055 -3.923 1.00 0.00 C ATOM 324 C LYS A 24 19.424 -5.530 -3.990 1.00 0.00 C ATOM 325 O LYS A 24 20.373 -4.782 -3.861 1.00 0.00 O ATOM 326 CB LYS A 24 21.046 -7.471 -4.263 1.00 0.00 C ATOM 327 CG LYS A 24 21.212 -9.014 -4.264 1.00 0.00 C ATOM 328 CD LYS A 24 20.871 -9.622 -2.882 1.00 0.00 C ATOM 329 CE LYS A 24 21.072 -11.143 -2.932 1.00 0.00 C ATOM 330 NZ LYS A 24 20.702 -11.738 -1.617 1.00 0.00 N ATOM 0 H LYS A 24 18.110 -8.460 -4.534 1.00 0.00 H new ATOM 0 HA LYS A 24 19.352 -7.389 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.321 -7.074 -5.240 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.729 -7.031 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.564 -9.450 -5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.237 -9.271 -4.533 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.508 -9.185 -2.113 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.841 -9.389 -2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.460 -11.575 -3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.110 -11.375 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.099 -12.697 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.082 -11.148 -0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.666 -11.785 -1.536 1.00 0.00 H new ATOM 344 N ARG A 25 18.190 -5.143 -4.197 1.00 0.00 N ATOM 345 CA ARG A 25 17.827 -3.697 -4.295 1.00 0.00 C ATOM 346 C ARG A 25 16.656 -3.546 -3.302 1.00 0.00 C ATOM 347 O ARG A 25 16.354 -4.494 -2.610 1.00 0.00 O ATOM 348 CB ARG A 25 17.402 -3.392 -5.781 1.00 0.00 C ATOM 349 CG ARG A 25 15.867 -3.403 -5.977 1.00 0.00 C ATOM 350 CD ARG A 25 15.457 -3.024 -7.403 1.00 0.00 C ATOM 351 NE ARG A 25 13.959 -2.948 -7.434 1.00 0.00 N ATOM 352 CZ ARG A 25 13.194 -4.011 -7.369 1.00 0.00 C ATOM 353 NH1 ARG A 25 13.714 -5.206 -7.283 1.00 0.00 N ATOM 354 NH2 ARG A 25 11.902 -3.833 -7.391 1.00 0.00 N ATOM 0 H ARG A 25 17.403 -5.783 -4.304 1.00 0.00 H new ATOM 0 HA ARG A 25 18.633 -3.003 -4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 25 17.795 -2.418 -6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 25 17.854 -4.131 -6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.481 -4.395 -5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.409 -2.708 -5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 25 15.896 -2.068 -7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 25 15.819 -3.765 -8.116 1.00 0.00 H new ATOM 0 HE ARG A 25 13.517 -2.032 -7.509 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.727 -5.321 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.107 -6.024 -7.233 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.518 -2.890 -7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.276 -4.637 -7.342 1.00 0.00 H new ATOM 368 N CYS A 26 16.032 -2.397 -3.228 1.00 0.00 N ATOM 369 CA CYS A 26 14.888 -2.225 -2.292 1.00 0.00 C ATOM 370 C CYS A 26 13.573 -2.567 -3.028 1.00 0.00 C ATOM 371 O CYS A 26 13.430 -2.228 -4.185 1.00 0.00 O ATOM 372 CB CYS A 26 14.823 -0.781 -1.809 1.00 0.00 C ATOM 373 SG CYS A 26 16.120 -0.059 -0.776 1.00 0.00 S ATOM 0 H CYS A 26 16.269 -1.571 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 26 15.023 -2.887 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.744 -0.155 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 26 13.888 -0.675 -1.260 1.00 0.00 H new ATOM 378 N TYR A 27 12.641 -3.225 -2.377 1.00 0.00 N ATOM 379 CA TYR A 27 11.349 -3.568 -3.054 1.00 0.00 C ATOM 380 C TYR A 27 10.743 -2.316 -3.714 1.00 0.00 C ATOM 381 O TYR A 27 10.689 -1.253 -3.132 1.00 0.00 O ATOM 382 CB TYR A 27 10.352 -4.119 -2.024 1.00 0.00 C ATOM 383 CG TYR A 27 10.675 -5.534 -1.497 1.00 0.00 C ATOM 384 CD1 TYR A 27 11.776 -5.806 -0.712 1.00 0.00 C ATOM 385 CD2 TYR A 27 9.814 -6.575 -1.803 1.00 0.00 C ATOM 386 CE1 TYR A 27 12.009 -7.083 -0.241 1.00 0.00 C ATOM 387 CE2 TYR A 27 10.048 -7.850 -1.334 1.00 0.00 C ATOM 388 CZ TYR A 27 11.146 -8.113 -0.548 1.00 0.00 C ATOM 389 OH TYR A 27 11.379 -9.388 -0.073 1.00 0.00 O ATOM 0 H TYR A 27 12.719 -3.538 -1.409 1.00 0.00 H new ATOM 0 HA TYR A 27 11.548 -4.320 -3.818 1.00 0.00 H new ATOM 0 HB2 TYR A 27 10.310 -3.433 -1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 27 9.359 -4.133 -2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 27 12.464 -5.011 -0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.947 -6.385 -2.418 1.00 0.00 H new ATOM 0 HE1 TYR A 27 12.876 -7.277 0.374 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.365 -8.648 -1.585 1.00 0.00 H new ATOM 0 HH TYR A 27 10.670 -9.988 -0.386 1.00 0.00 H new HETATM 399 N NH2 A 28 10.280 -2.399 -4.929 1.00 0.00 N TER 402 NH2 A 28